Butanoic acid, 2,2,4-trichloro-3-oxo-, methyl ester
TL;DR: Butanoic acid, 2,2,4-trichloro-3-oxo-, methyl ester (CAS 85153-68-0) is a chemical compound with molecular formula C5H5Cl3O3 and molecular weight 217.93 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2,2,4-trichloro-3-oxobutanoate
Also Known As: Methyl 2,2,4-trichloro-3-oxobutyrate, methyl 2,2,4-trichloro-3-oxobutanoate, EINECS 285-851-8, Butanoic acid, 2,2,4-trichloro-3-oxo-, methyl ester, 2,2,4-Trichloro-3-oxobutanoic acid methyl ester
| Molecular Formula | C5H5Cl3O3 |
|---|---|
| Molecular Weight | 217.93 g/mol |
| LogP | 1.1412 |
| Topological Polar Surface Area | 43.37 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 217.93042 |
| Heavy Atoms | 11 |
| Complexity | 159.81146 |
Chemical Identifiers
| CAS Number | 85153-68-0 |
|---|---|
| SMILES | COC(=O)C(C(=O)CCl)(Cl)Cl |
Product Overview
Butanoic acid, 2,2,4-trichloro-3-oxo-, methyl ester (CAS 85153-68-0), with molecular formula C5H5Cl3O3 and molecular weight 217.93 g/mol. IUPAC: methyl 2,2,4-trichloro-3-oxobutanoate.
Chemical Property Profile of Butanoic acid, 2,2,4-trichloro-3-oxo-, methyl ester
Property Insights of Butanoic acid, 2,2,4-trichloro-3-oxo-, methyl ester
The XLogP value of 1.1412 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Butanoic acid, 2,2,4-trichloro-3-oxo-, methyl ester. With a topological polar surface area (TPSA) of 43.37 Ų, Butanoic acid, 2,2,4-trichloro-3-oxo-, methyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Butanoic acid, 2,2,4-trichloro-3-oxo-, methyl ester has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Butanoic acid, 2,2,4-trichloro-3-oxo-, methyl ester?
The CAS number of Butanoic acid, 2,2,4-trichloro-3-oxo-, methyl ester is 85153-68-0.
What is the molecular formula of Butanoic acid, 2,2,4-trichloro-3-oxo-, methyl ester?
The molecular formula of Butanoic acid, 2,2,4-trichloro-3-oxo-, methyl ester is C5H5Cl3O3.
What is the molecular weight of Butanoic acid, 2,2,4-trichloro-3-oxo-, methyl ester?
The molecular weight of Butanoic acid, 2,2,4-trichloro-3-oxo-, methyl ester is 217.93 g/mol.
Where can I buy Butanoic acid, 2,2,4-trichloro-3-oxo-, methyl ester?
You can request a quote for Butanoic acid, 2,2,4-trichloro-3-oxo-, methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butanoic acid, 2,2,4-trichloro-3-oxo-, methyl ester?
Yes, KEHONG BIO provides custom synthesis services for Butanoic acid, 2,2,4-trichloro-3-oxo-, methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.